GENERAL INFO

Title: 000077436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 Cl 1 O 5 P 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2310.32711542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1782 -3.4238 1.4171 3.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5363 -140.7154 -146.8960 6.8084 -4.9934 7.7783

JOB |

Energies

Energy Value Units
SCF Done: -2310.32689280 Eh
Zero-point correction 0.329447 Eh
Thermal correction to Energy 0.356846 Eh
Thermal correction to Enthalpy 0.357790 Eh
Thermal correction to Gibbs Free Energy 0.265958 Eh
Sum of electronic and zero-point Energies -2309.997446 Eh
Sum of electronic and thermal Energies -2309.970047 Eh
Sum of electronic and thermal Enthalpies -2309.969103 Eh
Sum of electronic and thermal Free Energies -2310.060934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7937 2.7908 -2.0334 3.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8769 -135.6556 -148.0024 -5.6995 7.4212 3.4377

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